CID 159728301

C36H53BF6N10NaO — CID 159728301

IUPAC—
SMILESCCCCN(CCC)CCNCc1ccc(C2(C(F)(F)F)N=N2)cc1.CCCN(CCN)CCNC.O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.[B].[C-]#N.[Na+]
InChIInChI=1S/C18H27F3N4.C9H5F3N2O.C8H21N3.CN.B.Na/c1-3-5-12-25(11-4-2)13-10-22-14-15-6-8-16(9-7-15)17(23-24-17)18(19,20)21;10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7;1-3-6-11(7-4-9)8-5-10-2;1-2;;/h6-9,22H,3-5,10-14H2,1-2H3;1-5H;10H,3-9H2,1-2H3;;;/q;;;-1;;+1
InChIKeyGKHWDNDXNFUHMP-UHFFFAOYSA-N
MW789.68 g/mol
LogP3.75
Rot. Bonds20

About CID 159728301

CID 159728301 (PubChem CID 159728301) has the molecular formula C36H53BF6N10NaO and a molecular weight of 789.68 g/mol.

Molecular Properties

Compound NameCID 159728301
PubChem CID159728301
Molecular FormulaC36H53BF6N10NaO
Molecular Weight789.68 g/mol
Exact Mass789.43
IUPAC Name—
SMILESCCCCN(CCC)CCNCc1ccc(C2(C(F)(F)F)N=N2)cc1.CCCN(CCN)CCNC.O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.[B].[C-]#N.[Na+]
InChIInChI=1S/C18H27F3N4.C9H5F3N2O.C8H21N3.CN.B.Na/c1-3-5-12-25(11-4-2)13-10-22-14-15-6-8-16(9-7-15)17(23-24-17)18(19,20)21;10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7;1-3-6-11(7-4-9)8-5-10-2;1-2;;/h6-9,22H,3-5,10-14H2,1-2H3;1-5H;10H,3-9H2,1-2H3;;;/q;;;-1;;+1
InChIKeyGKHWDNDXNFUHMP-UHFFFAOYSA-N
XLogP3.75
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.68
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159728301?
The IUPAC name of CID 159728301 (CID 159728301) is not available.
What is the SMILES notation for CID 159728301?
The canonical SMILES for CID 159728301 is CCCCN(CCC)CCNCc1ccc(C2(C(F)(F)F)N=N2)cc1.CCCN(CCN)CCNC.O=Cc1ccc(C2(C(F)(F)F)N=N2)cc1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 159728301?
The InChIKey is GKHWDNDXNFUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4.C9H5F3N2O.C8H21N3.CN.B.Na/c1-3-5-12-25(11-4-2)13-10-22-14-15-6-8-16(9-7-15)17(23-24-17)18(19,20)21;10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7;1-3-6-11(7-4-9)8-5-10-2;1-2;;/h6-9,22H,3-5,10-14H2,1-2H3;1-5H;10H,3-9H2,1-2H3;;;/q;;;-1;;+1.
What are the key properties of CID 159728301?
CID 159728301 has a molecular weight of 789.68 g/mol, XLogP of 3.75, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159728301 is sourced from PubChem (CID 159728301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).